N-(1-{1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase ID: 818565
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2cc(OC)ccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C23H30N4O4/c1-30-20-4-2-3-17(15-20)5-6-22(28)26-12-8-19(9-13-26)27-21(7-11-24-27)25-23(29)18-10-14-31-16-18/h2-4,7,11,15,18-19H,5-6,8-10,12-14,16H2,1H3,(H,25,29)
• InChIKey: MVIAVDQSCPKDAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC Traditional name: N-(2-{1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• Synonyms: N-(1-{1-[3-(3-methoxyphenyl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2353154
• LogD (pH = 7.4): 1.2353882
• Log P: 1.2353895
• Molar Refractivity: 128.5818 cm^3
• Polarizability: 44.85635 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.31
• LOG S: -4.84
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6